Firefly and PC GAMESS-related discussion club

Dear Pavel,Your suggestions have always been valuable to me. I will start working on your files and will let you know in case I need your help.

Kind Regards,

On Wed Jun 11 '14 4:17pm, Pavlo Solntsev wrote---------------------------------------------->I attached example how to do Luminescence calculation for porphyrin molecule. For more detailed information please, check manual AND this forum.

>Salvation model has not been programmed for TDDFT+gradient. Therefore, optimization of the excited state was done without solvent correction. However, this correction was included into spectra calculation.

>Very often geometry optimization of the excited state brakes a true molecular symmetry. Keep this in mind.

>For more complex systems state of interest may be different, not S1. It is especially true if you have a donor group in your molecule and thus HOMO....HOMO-x belong to the donor, but you are looking for emission within porphyrin core. In such case you need identify the state of interest based on TDDFT(ground state) and knowledge.

>Good luck.

>Pavel.>>>>>On Tue Jun 10 '14 10:16pm, Siddheshwar Chopra wrote>--------------------------------------------------->>Dear Alex,>>I searched a lot on this forum regarding the same. What you told is right and I know these too. But I want to step by step how to optimize the S1? say for benzene. >>And then how should I determine S0--> S1 (optimized)? >>Please help me stepwise. Any i/p files would be of great help.. I have noted from TDDFT calc of benzene that orbitals 17-24 are most dominant ones. How do I proceed next?

>>>for emission spectra you need to optimize S1 geometry and then compute >>>vertical transition from S0 to S1 at optimized geometry of S1.

>>>Kind regards,>>>Alex Granovsky>>>>>>>>>On Sat Jun 7 '14 9:10pm, Siddheshwar Chopra wrote>>>------------------------------------------------->>>>Dear Firefly users,>>>>I need some real help in determining the emission spectra (S1--->SO*) of benzene.>>>>I have understood till optimizing the ground state and then obtaining the vertical transition from SO--->S1*... >>>>Please help me now what I should do next? Any i/p files would be welcomed.